2-[[4-(4-chlorophenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide

C20H23ClN6O3S — CID 78342707

IUPAC2-[[4-(4-chlorophenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
SMILESO=C1CC(Cc2nnc(SCC(=O)NC3CCCC3)n2-c2ccc(Cl)cc2)NC(=O)N1
InChIInChI=1S/C20H23ClN6O3S/c21-12-5-7-15(8-6-12)27-16(9-14-10-17(28)24-19(30)23-14)25-26-20(27)31-11-18(29)22-13-3-1-2-4-13/h5-8,13-14H,1-4,9-11H2,(H,22,29)(H2,23,24,28,30)
InChIKeyUGRRQZNEHPKQAH-UHFFFAOYSA-N
MW462.96 g/mol
LogP2.21
Rot. Bonds7

About 2-[[4-(4-chlorophenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide

2-[[4-(4-chlorophenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide (PubChem CID 78342707) has the molecular formula C20H23ClN6O3S and a molecular weight of 462.96 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
PubChem CID78342707
Molecular FormulaC20H23ClN6O3S
Molecular Weight462.96 g/mol
Exact Mass462.12
IUPAC Name2-[[4-(4-chlorophenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
SMILESO=C1CC(Cc2nnc(SCC(=O)NC3CCCC3)n2-c2ccc(Cl)cc2)NC(=O)N1
InChIInChI=1S/C20H23ClN6O3S/c21-12-5-7-15(8-6-12)27-16(9-14-10-17(28)24-19(30)23-14)25-26-20(27)31-11-18(29)22-13-3-1-2-4-13/h5-8,13-14H,1-4,9-11H2,(H,22,29)(H2,23,24,28,30)
InChIKeyUGRRQZNEHPKQAH-UHFFFAOYSA-N
XLogP2.21
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(4-chlorophenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide with MolForge

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Related Compounds

6-[[4-(4-chlorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78341287
N-(4-chlorophenyl)-2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78350986
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 78345295
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 78327710
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 78374841
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 78351236
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 78316410
6-[[4-(4-fluorophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78342037
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 78326167
2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
CID 17302954
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 78343708
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 74708349

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide (CID 78342707) is 2-[[4-(4-chlorophenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide is O=C1CC(Cc2nnc(SCC(=O)NC3CCCC3)n2-c2ccc(Cl)cc2)NC(=O)N1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The InChIKey is UGRRQZNEHPKQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O3S/c21-12-5-7-15(8-6-12)27-16(9-14-10-17(28)24-19(30)23-14)25-26-20(27)31-11-18(29)22-13-3-1-2-4-13/h5-8,13-14H,1-4,9-11H2,(H,22,29)(H2,23,24,28,30).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
2-[[4-(4-chlorophenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide has a molecular weight of 462.96 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide is sourced from PubChem (CID 78342707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).